chrysene

C18H12 — CID 9171

IUPACchrysene
SMILESc1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
InChIKeyWDECIBYCCFPHNR-UHFFFAOYSA-N
MW228.29 g/mol
LogP5.15
Rot. Bonds

About chrysene

chrysene (PubChem CID 9171) has the molecular formula C18H12 and a molecular weight of 228.29 g/mol. Its IUPAC name is chrysene.

Molecular Properties

Compound Namechrysene
PubChem CID9171
Molecular FormulaC18H12
Molecular Weight228.29 g/mol
Exact Mass228.09
IUPAC Namechrysene
SMILESc1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
InChIKeyWDECIBYCCFPHNR-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chrysene?
The IUPAC name of chrysene (CID 9171) is chrysene.
What is the SMILES notation for chrysene?
The canonical SMILES for chrysene is c1ccc2c(c1)ccc1c3ccccc3ccc21.
What is the InChIKey of chrysene?
The InChIKey is WDECIBYCCFPHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H.
What are the key properties of chrysene?
chrysene has a molecular weight of 228.29 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene is sourced from PubChem (CID 9171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).